FCMD
Food Contact Materials Database
(2S)-5-[11-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoyl]-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid
CAS Number: 1070867-85-4
IUPAC name: (2S)-5-[11-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoyl]-4,8-bis[(4S)-4-[bis(carboxymethyl)amino]-4-carboxybutanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]-2-[bis(carboxymethyl)amino]-5-oxopentanoic acid
Molecular formula: C59H93N11O25S
Molecular weight: 1388.5
InChI: InChI=1S/C59H93N11O25S/c71-43(12-3-1-7-21-61-44(72)13-6-5-11-42-55-38(37-96-42)62-59(95)63-55)60-22-8-2-4-14-45(73)64-23-9-24-66(47(75)19-16-40(57(91)92)69(33-51(81)82)34-52(83)84)29-30-67(48(76)20-17-41(58(93)94)70(35-53(85)86)36-54(87)88)26-10-25-65(28-27-64)46(74)18-15-39(56(89)90)68(31-49(77)78)32-50(79)80/h38-42,55H,1-37H2,(H,60,71)(H,61,72)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H2,62,63,95)/t38-,39-,40-,41-,42-,55-/m0/s1
InChIKey: ROTBJHGOGUERSI-LNQQGTGFSA-N
SMILES: C1CN(CCN(CCCN(CCN(C1)C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
EINECS: -
